CID 92776

Zingiberene

Structural Information

Molecular Formula
C15H24
SMILES
CC1=CC[C@@H](C=C1)[C@@H](C)CCC=C(C)C
InChI
InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15+/m0/s1
InChIKey
KKOXKGNSUHTUBV-LSDHHAIUSA-N
Compound name
(5R)-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

78
References

3261
Patents

204.1878 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.19508 151.5
[M+Na]+ 227.17702 156.2
[M-H]- 203.18052 154.3
[M+NH4]+ 222.22162 170.9
[M+K]+ 243.15096 153.5
[M+H-H2O]+ 187.18506 145.6
[M+HCOO]- 249.18600 170.9
[M+CH3COO]- 263.20165 191.2
[M+Na-2H]- 225.16247 152.5
[M]+ 204.18725 150.6
[M]- 204.18835 150.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe